CID 134139339

C8H6BrO2Se — CID 134139339

IUPAC—
SMILES[Se]Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H6BrO2Se/c9-6-2-8-7(10-4-11-8)1-5(6)3-12/h1-2H,3-4H2
InChIKeyTYGVOFBNBMJENH-UHFFFAOYSA-N
MW293.00 g/mol
LogP1.85
Rot. Bonds1

About CID 134139339

CID 134139339 (PubChem CID 134139339) has the molecular formula C8H6BrO2Se and a molecular weight of 293.00 g/mol.

Molecular Properties

Compound NameCID 134139339
PubChem CID134139339
Molecular FormulaC8H6BrO2Se
Molecular Weight293.00 g/mol
Exact Mass292.87
IUPAC Name—
SMILES[Se]Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H6BrO2Se/c9-6-2-8-7(10-4-11-8)1-5(6)3-12/h1-2H,3-4H2
InChIKeyTYGVOFBNBMJENH-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.00
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134139339?
The IUPAC name of CID 134139339 (CID 134139339) is not available.
What is the SMILES notation for CID 134139339?
The canonical SMILES for CID 134139339 is [Se]Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of CID 134139339?
The InChIKey is TYGVOFBNBMJENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrO2Se/c9-6-2-8-7(10-4-11-8)1-5(6)3-12/h1-2H,3-4H2.
What are the key properties of CID 134139339?
CID 134139339 has a molecular weight of 293.00 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134139339 is sourced from PubChem (CID 134139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).